4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

C21H23FN2O2S — CID 14953087

IUPAC4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(F)ccc32)cc1
InChIInChI=1S/C21H23FN2O2S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(27-3)8-5-14/h4-10H,11-13H2,1-3H3,(H,25,26)
InChIKeyDQZCXKDUEPLKRN-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.99
Rot. Bonds7

About 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953087) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953087
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(F)ccc32)cc1
InChIInChI=1S/C21H23FN2O2S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(27-3)8-5-14/h4-10H,11-13H2,1-3H3,(H,25,26)
InChIKeyDQZCXKDUEPLKRN-UHFFFAOYSA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953087) is 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is CSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(F)ccc32)cc1.
What is the InChIKey of 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is DQZCXKDUEPLKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(27-3)8-5-14/h4-10H,11-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 386.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).